N-tert-butyl-3-nitropyridin-2-amine

• ChemBase ID: 240129
• Molecular Formular: C9H13N3O2
• Molecular Mass: 195.21842
• Monoisotopic Mass: 195.10077667
• SMILES: [N+](=O)(c1c(NC(C)(C)C)nccc1)[O-]
• Canonical SMILES: [O-][N+](=O)c1cccnc1NC(C)(C)C
• InChI: InChI=1S/C9H13N3O2/c1-9(2,3)11-8-7(12(13)14)5-4-6-10-8/h4-6H,1-3H3,(H,10,11)
• InChIKey: VBLKGHCNQATLJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-tert-butyl-3-nitropyridin-2-amine
• IUPAC Traditional name: N-tert-butyl-3-nitropyridin-2-amine
• Synonyms: N-tert-butyl-3-nitropyridin-2-amine

Database IDs

• MDL Number: MFCD00499524
• PubChem SID: 164296039
• PubChem CID: 601972

CALCULATED PROPERTIES

• Acid pKa: 15.068766
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4659975
• LogD (pH = 7.4): 2.4667435
• Log P: 2.4667528
• Molar Refractivity: 55.5387 cm^3
• Polarizability: 19.827662 Å^3
• Polar Surface Area: 70.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.527

Product Information

• Purity: 95%